(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C28H36N2O2 — CID 59396561

IUPAC(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(N1CCc2ccccc2C1C1CCCCC1)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O2/c31-27(28(32)16-19-29(20-17-28)21-22-9-3-1-4-10-22)30-18-15-23-11-7-8-14-25(23)26(30)24-12-5-2-6-13-24/h1,3-4,7-11,14,24,26,32H,2,5-6,12-13,15-21H2
InChIKeyCTYNGNYKNJVKOA-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.72
Rot. Bonds4

About (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 59396561) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID59396561
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(N1CCc2ccccc2C1C1CCCCC1)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O2/c31-27(28(32)16-19-29(20-17-28)21-22-9-3-1-4-10-22)30-18-15-23-11-7-8-14-25(23)26(30)24-12-5-2-6-13-24/h1,3-4,7-11,14,24,26,32H,2,5-6,12-13,15-21H2
InChIKeyCTYNGNYKNJVKOA-UHFFFAOYSA-N
XLogP4.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 59396561) is (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(N1CCc2ccccc2C1C1CCCCC1)C1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CTYNGNYKNJVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c31-27(28(32)16-19-29(20-17-28)21-22-9-3-1-4-10-22)30-18-15-23-11-7-8-14-25(23)26(30)24-12-5-2-6-13-24/h1,3-4,7-11,14,24,26,32H,2,5-6,12-13,15-21H2.
What are the key properties of (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 432.61 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 59396561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).